An Analysis of Quantum Effect on the <i>p-V-T</i> Relation of Cryogenic Hydrogen Using Centroid Molecular Dynamics Method

• NAGASHIMA Hiroki

  Tohoku University, School of Engineering

• TSUDA Shinichi

  信州大学 工学部

• TSUBOI Nobuyuki

  九州工業大学 工学研究院

• KOSHI Mitsuo

  横浜国立大学大学院 環境情報研究院

• HAYASHI A. Koichi

  青山学院大学 理工学部

• TOKUMASU Takashi

  東北大学 流体科学研究所

Bibliographic Information

Other Title

• 経路積分セントロイド分子動力学法による水素の量子性が<i>p-V-T</i>関係に与える影響の解析

Abstract

In this paper, we conducted analysis of p-V-T relation of cryogenic hydrogen using classical Molecular Dynamics (MD) and path integral Centroid MD (CMD) method to understand an effect of quantum nature of hydrogen molecules. We performed NVE constant MD simulation across a wide density-temperature region to obtain an Equation Of State (EOS). Simulation results were compared with experimental data. As a result, it was confirmed that classical MD cannot reproduce the experimental data at the high density region. On the other hand, CMD well reproduces the thermodynamic properties of liquid hydrogen. Moreover, it was clarified that taking the quantum effect into account makes repulsion force larger and the potential well smaller. Because of this mechanism, the intermolecular interaction of hydrogen diminishes and the virial pressure increases.

Journal

• TRANSACTIONS OF THE JAPAN SOCIETY OF MECHANICAL ENGINEERS Series B

  TRANSACTIONS OF THE JAPAN SOCIETY OF MECHANICAL ENGINEERS Series B 79 (805), 1848-1857, 2013

  The Japan Society of Mechanical Engineers

Keywords

• Hydrogen
• Cryogenic
• Molecular Dynamics
• Thermal Property
• Quantum Effect

Details

• CRID: 1390282681237452928
• NII Article ID: 130004555268
• DOI: 10.1299/kikaib.79.1848
• ISSN: 18848346
• ISSN: 03875016
• Web Site: https://www.jstage.jst.go.jp/article/kikaib/79/805/79_1848/_pdf
• Text Lang: ja
• Data Source:
  • JaLC
  • Crossref
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed